[9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid

C28H38BrN3O3 — CID 67501915

IUPAC[9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
SMILESCOc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCNCc1ccc(Br)cc1
InChIInChI=1S/C28H38BrN3O3/c1-20-8-13-27(35-2)26(16-20)32(28(33)34)25-17-23-6-5-7-24(18-25)31(23)15-4-3-14-30-19-21-9-11-22(29)12-10-21/h8-13,16,23-25,30H,3-7,14-15,17-19H2,1-2H3,(H,33,34)
InChIKeyCNVZUMJANXCNJX-UHFFFAOYSA-N
MW544.53 g/mol
LogP6.21
Rot. Bonds10

About [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid

[9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid (PubChem CID 67501915) has the molecular formula C28H38BrN3O3 and a molecular weight of 544.53 g/mol. Its IUPAC name is [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid.

Molecular Properties

Compound Name[9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
PubChem CID67501915
Molecular FormulaC28H38BrN3O3
Molecular Weight544.53 g/mol
Exact Mass543.21
IUPAC Name[9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
SMILESCOc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCNCc1ccc(Br)cc1
InChIInChI=1S/C28H38BrN3O3/c1-20-8-13-27(35-2)26(16-20)32(28(33)34)25-17-23-6-5-7-24(18-25)31(23)15-4-3-14-30-19-21-9-11-22(29)12-10-21/h8-13,16,23-25,30H,3-7,14-15,17-19H2,1-2H3,(H,33,34)
InChIKeyCNVZUMJANXCNJX-UHFFFAOYSA-N
XLogP6.21
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[9-[6-[(4-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
CID 67498767
[9-[4-[(4-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
CID 67498927
[9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
CID 67498949
[9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid
CID 67498134
[9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid
CID 67498270
[9-(4-aminobutyl)-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;hydrochloride
CID 67499299
[9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane
CID 91280802
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125104634
N-(9-butyl-9-azabicyclo[3.3.1]nonan-3-yl)-3,4-dimethoxybenzamide
CID 654699
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125096226
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100524890

Frequently Asked Questions

What is the IUPAC name of [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?
The IUPAC name of [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid (CID 67501915) is [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid.
What is the SMILES notation for [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?
The canonical SMILES for [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid is COc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCNCc1ccc(Br)cc1.
What is the InChIKey of [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?
The InChIKey is CNVZUMJANXCNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN3O3/c1-20-8-13-27(35-2)26(16-20)32(28(33)34)25-17-23-6-5-7-24(18-25)31(23)15-4-3-14-30-19-21-9-11-22(29)12-10-21/h8-13,16,23-25,30H,3-7,14-15,17-19H2,1-2H3,(H,33,34).
What are the key properties of [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?
[9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid has a molecular weight of 544.53 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[(4-bromophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid is sourced from PubChem (CID 67501915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).